chempirical

Raddeanin A

C47H76O16CAS 89412-79-3897.11 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOOOHOHOHOHHOHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C47H76O16
Molar mass
897.11 g/mol
Exact mass
896.5133 Da
logP
2.37Crippen estimate
Polar surface area
254.5 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
8
Stereocentres
S, S, R, S, R, S, S, R, R, S, S, S, R, R, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
89412-79-3
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
VQQGPFFHGWNIGX-PPCHTBMASA-N
InChI
InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • ARaddeanin A
  • Olean-12-en-28-oic acid, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-, (3β)-
  • (3β)-3-[(O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid
  • Raddeanoside R3
  • NSC 382873
  • Raddeanin R3

Work with Raddeanin A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Kalopanax saponin H128730-82-583 % similar Raddeanoside R8124961-61-183 % similar Hederasaponin B36284-77-281 % similar α-Hederin27013-91-880 % similar Pulsatilla saponin D68027-15-680 % similar Hederacoside C14216-03-672 % similar Macranthoidin A140360-29-871 % similar Ginsenoside ro34367-04-969 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Hederacolchiside A1106577-39-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook